bis[1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentan-2-yl]mercury

• ChemBase ID: 96933
• Molecular Formular: C12F26Hg
• Molecular Mass: 838.6768832
• Monoisotopic Mass: 839.92912672
• SMILES: FC(C(C(C([Hg]C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(C(F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)[Hg]C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/2C6F13.Hg/c2*7-2(8,5(15,16)6(17,18)19)1(3(9,10)11)4(12,13)14
• InChIKey: NPLOLZJLEABUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentan-2-yl]mercury
• IUPAC Traditional name: bis[1,1,1,3,3,4,4,5,5,5-decafluoro-2-(trifluoromethyl)pentan-2-yl]mercury
• Synonyms: Bis[perfluoro(1,1-dimethylbutyl)]mercury

Database IDs

• CAS Number: 120674-92-2
• MDL Number: MFCD01075250
• PubChem SID: 162083577
• PubChem CID: 2736058

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.7872
• LogD (pH = 7.4): 8.7872
• Log P: 8.7872
• Molar Refractivity: 61.8856 cm^3
• Polarizability: 31.90477 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 178-180°C

Safety Information

• Storage Warning: Highly Toxic/Irritant